LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-584-g3e8807bee0-modified)
  using 1 OpenMP thread(s) per MPI task
units real
boundary p p p

atom_style full
bond_style harmonic
angle_style harmonic
dihedral_style opls
special_bonds lj/coul 0.0 0.0 0.5

pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
kspace_style pppm 1.0e-4

read_data data.ethanol
Reading data file ...
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  3000 atoms
  scanning bonds ...
  5 = max bonds/atom
  scanning angles ...
  6 = max angles/atom
  scanning dihedrals ...
  9 = max dihedrals/atom
  orthogonal box = (-14.013845 -14.027809 -14.018882) to (14.01693 14.01773 14.08573)
  1 by 2 by 2 MPI processor grid
  reading bonds ...
  2750 bonds
  reading angles ...
  3250 angles
  reading dihedrals ...
  3000 dihedrals
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0.5     
  special bond factors coul:  0        0        0.5     
     5 = max # of 1-2 neighbors
     6 = max # of 1-3 neighbors
    10 = max # of 1-4 neighbors
    11 = max # of special neighbors
  special bonds CPU = 0.001 seconds
  read_data CPU = 0.020 seconds


pair_coeff    1    1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
pair_coeff    1    2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
pair_coeff    1    3 lj/cut/coul/long 0.044496 2.958040 # C3H H
pair_coeff    1    4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
pair_coeff    1    5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
pair_coeff    2    2 lj/cut/coul/long 0.065997 3.500000 # CTO CTO
pair_coeff    2    3 lj/cut/coul/long 0.044496 2.958040 # CTO H
pair_coeff    2    4 lj/cut/coul/long 0.105921 3.304542 # CTO OH
pair_coeff    2    5 lj/cut/coul/long 0.000000 0.000000 # CTO HO
pair_coeff    3    3 lj/cut/coul/long 0.029999 2.500000 # H H
pair_coeff    3    4 lj/cut/coul/long 0.071413 2.792848 # H OH
pair_coeff    3    5 lj/cut/coul/long 0.000000 0.000000 # H HO
pair_coeff    4    4 lj/cut/coul/long 0.169996 3.120000 # OH OH
pair_coeff    4    5 lj/cut/coul/long 0.000000 0.000000 # OH HO
pair_coeff    5    5 lj/cut/coul/long 0.000000 0.000000 # HO HO
pair_coeff    *  6*8 lj/cut/coul/long 0.000000 0.000000 # No lj for drudes
pair_coeff    1    1 thole 2.051000
pair_coeff    1    2 thole 1.580265
pair_coeff    1    4 thole 1.416087
pair_coeff    1    6 thole 2.051000
pair_coeff    1    7 thole 1.580265
pair_coeff    1    8 thole 1.416087
pair_coeff    2    2 thole 1.217570
pair_coeff    2    4 thole 1.091074
pair_coeff    2    6 thole 1.580265
pair_coeff    2    7 thole 1.217570
pair_coeff    2    8 thole 1.091074
pair_coeff    4    4 thole 0.977720
pair_coeff    4    6 thole 1.416087
pair_coeff    4    7 thole 1.091074
pair_coeff    4    8 thole 0.977720
pair_coeff    6    6 thole 2.051000
pair_coeff    6    7 thole 1.580265
pair_coeff    6    8 thole 1.416087
pair_coeff    7    7 thole 1.217570
pair_coeff    7    8 thole 1.091074
pair_coeff    8    8 thole 0.977720

group gETHANOL molecule 1:250
3000 atoms in group gETHANOL
group gATOMS type 1 2 3 4 5
2250 atoms in group gATOMS
group gDRUDES type 6 7 8
750 atoms in group gDRUDES


neighbor 2.0 bin

variable vTEMP   equal 300.0
variable vTEMP_D equal 1.0
variable vPRESS  equal 1.0

velocity gATOMS  create ${vTEMP} 12345
velocity gATOMS  create 300 12345
velocity gDRUDES create ${vTEMP_D} 12345
velocity gDRUDES create 1 12345

fix fDRUDE all drude C C N C N D D D

fix fSHAKE gATOMS shake 0.0001 20 0 b 2 3 5
Finding SHAKE clusters ...
     250 = # of size 2 clusters
     250 = # of size 3 clusters
     250 = # of size 4 clusters
       0 = # of frozen angles
  find clusters CPU = 0.000 seconds

comm_modify vel yes
compute cTEMP_ATOM gATOMS temp
compute cTEMP all temp/drude

fix fDTDIR all drude/transform/direct
fix fNPT gATOMS npt temp ${vTEMP} ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 ${vTEMP} 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso ${vPRESS} ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 ${vPRESS} 500
fix fNPT gATOMS npt temp 300 300 100 iso 1 1 500
fix_modify fNPT temp cTEMP_ATOM press thermo_press
WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1402)
fix fNVT gDRUDES nvt temp ${vTEMP_D} ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 ${vTEMP_D} 100.0
fix fNVT gDRUDES nvt temp 1 1 100.0
fix fDTINV all drude/transform/inverse

thermo_style custom step cpu etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press vol c_cTEMP[1] c_cTEMP[2]
thermo 20

timestep 0.5
run 2000
PPPM initialization ...
  using 12-bit tables for long-range coulomb
  G vector (1/distance) = 0.37973843
  grid = 30 30 30
  stencil order = 5
  estimated absolute RMS force accuracy = 0.028997858
  estimated relative force accuracy = 8.7326188e-05
  using double precision FFTW3
  3d grid and FFT values/proc = 17908 6750
Generated 0 of 28 mixed pair_coeff terms from geometric mixing rule
Rebuild special list taking Drude particles into account
Old max number of 1-2 to 1-4 neighbors: 11
New max number of 1-2 to 1-4 neighbors: 11 (+0)
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 6 6 6
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair lj/cut/coul/long, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
  (2) pair thole, perpetual, skip from (1)
      attributes: half, newton on
      pair build: skip
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 16.3 | 16.3 | 16.3 Mbytes
   Step          CPU           TotEng         KinEng          Temp          PotEng         E_bond        E_angle        E_dihed        E_impro         E_vdwl         E_coul         E_long         Press          Volume       c_cTEMP[1]     c_cTEMP[2]  
         0   0              13868.827      2013.3852      270.28772      11855.442      3145.896       51.880809      0.00019113234  0              8481.5109      514734.14     -514557.98      170210.19      22094.109      381.62759      10.134301    
        20   0.10432038     11385.332      5995.2701      804.83749      5390.0619      2039.7548      2312.5483      131.69645      0              1710.4044      514098.33     -514902.67      75870.37       22408.174      975.27564      406.07535    
        40   0.22589386     9812.6127      6009.2513      806.7144       3803.3614      1442.3606      1826.1681      275.19441      0              1288.435       513934.96     -514963.76      48679.234      22979.866      1057.0328      221.56241    
        60   0.34286101     8858.2093      5779.7075      775.8992       3078.5018      1190.9057      1938.6482      328.68425      0              619.45253      513970.96     -514970.15      39714.034      23440.629      1050.9223      133.14399    
        80   0.45903164     8116.0661      5998.0483      805.21045      2118.0177      901.86719      1587.5902      325.40958      0              288.47175      513957.39     -514942.71      37592.693      23834.405      1111.6743      89.054412    
       100   0.57647743     7496.5359      5770.5384      774.66828      1725.9975      829.66105      1420.7105      325.4059       0              62.450598      514051.57     -514963.8       27297.629      24225.399      1080.2984      60.498352    
       120   0.69816415     6986.87        5397.1279      724.53964      1589.7421      678.27064      1535.5373      325.88862      0             -9.5677859      514027.01     -514967.4       21723.934      24577.608      1016.336       42.715458    
       140   0.8034224      6549.2722      5126.8214      688.25224      1422.4507      724.9684       1477.7971      315.12629      0             -99.388255      513960.55     -514956.6       19749.789      24876.371      969.54832      30.977047    
       160   0.90831133     6131.5772      5000.6214      671.31047      1130.9558      703.26797      1302.1422      314.94576      0             -258.3982       514042.25     -514973.25      23052.67       25141.969      948.76488      23.021755    
       180   1.011022       5750.2138      4701.106       631.10189      1049.1079      674.95996      1301.4446      310.05051      0             -326.66515      514044.22     -514954.9       14228.24       25399.314      893.78973      17.32215     
       200   1.1146893      5429.819       4392.7423      589.70549      1037.0766      612.01098      1296.2988      303.15732      0             -300.34602      514093.65     -514967.7       10836.958      25622.091      836.2004       13.764437    
       220   1.2162959      5134.0429      4290.9388      576.03883      843.10407      572.53106      1261.8237      290.00131      0             -383.68118      514078.25     -514975.82      12511.688      25813.42       817.8243       11.10469     
       240   1.3196683      4850.5693      4120.6135      553.17344      729.95583      553.80477      1263.6531      278.9168       0             -487.74096      514091.25     -514969.93      10893.201      25995.322      785.91987      9.3608932    
       260   1.4184852      4584.1531      3911.1463      525.05343      673.00688      541.56717      1175.2169      273.42401      0             -475.19503      514139.58     -514981.58      8087.7375      26168.079      746.57665      7.4658484    
       280   1.5180174      4349.3762      3692.3947      495.68703      656.98152      598.81585      1148.1319      278.8857       0             -444.05272      514045.33     -514970.13      5126.4921      26322.146      705.06488      6.4778047    
       300   1.6158809      4129.0368      3579.5971      480.54447      549.43971      584.07903      1089.4994      267.72722      0             -456.82928      514043.5      -514978.54      8352.8936      26455.899      683.96115      5.2648195    
       320   1.7104057      3913.899       3456.9814      464.08389      456.91754      556.33356      1103.3845      263.96652      0             -485.53432      514000.24     -514981.48      9119.4618      26591.892      660.75337      4.5696564    
       340   1.8124474      3712.8417      3258.4892      437.43722      454.3525       533.7617       1069.0629      271.86296      0             -454.52651      514001.96     -514967.77      7189.2125      26735.843      622.99643      3.8824827    
       360   1.9176092      3533.5038      3024.2018      405.98521      509.30195      522.53693      1104.3272      276.33849      0             -456.04803      514036.52     -514974.37      4556.7733      26875.658      578.33083      3.3041331    
       380   2.016882       3367.2974      2971.4628      398.90524      395.83458      508.31679      1059.2488      257.83566      0             -499.69518      514032.46     -514962.33      5646.6067      27001.05       568.42324      2.8313572    
       400   2.1240387      3204.9826      2874.6379      385.90695      330.34468      543.8994       1018.928       231.10743      0             -519.33905      514028.71     -514972.96      7249.6003      27122.862      549.96742      2.5846218    
       420   2.2226474      3050.7583      2777.0376      372.80455      273.72066      517.46357      953.01084      226.27554      0             -505.61869      514056.56     -514973.97      4025.6289      27249.233      531.36341      2.3368054    
       440   2.3432268      2916.2763      2641.0085      354.54326      275.26779      507.06422      984.02293      235.90502      0             -534.62175      514059.01     -514976.11      1707.604       27363.073      505.39805      2.0760479    
       460   2.4627714      2787.4733      2610.183       350.40508      177.29036      485.7413       933.41486      234.97775      0             -560.61552      514069.22     -514985.45      3398.687       27456.918      499.60197      1.8117885    
       480   2.5784879      2662.4003      2514.1858      337.5179       148.21454      464.62111      928.38413      239.50814      0             -570.3266       514070.42     -514984.4       5085.4357      27546.35       481.27147      1.6428692    
       500   2.6963867      2540.4524      2433.159       326.64042      107.29347      472.95422      888.80395      239.11483      0             -565.63438      514058.1      -514986.04      3141.736       27642.033      465.80454      1.4886181    
       520   2.8020337      2432.1268      2374.4492      318.7589       57.677636      460.05179      838.62551      229.33577      0             -579.1579       514094.38     -514985.56      473.47884      27731.235      454.59697      1.3783851    
       540   2.9188767      2328.761       2274.9693      305.40418      53.791738      472.8155       875.75577      220.74002      0             -604.09357      514075.69     -514987.11      2627.4206      27803.206      435.54057      1.345413     
       560   3.0315511      2228.5978      2278.7842      305.91632     -50.186467      455.62236      820.95853      215.42132      0             -604.73091      514051.55     -514989.01      3780.7716      27873.931      436.36243      1.1341704    
       580   3.1461483      2134.3516      2129.0889      285.82041      5.2626529      481.03213      836.71529      219.11172      0             -563.25539      514017.87     -514986.21      1359.3818      27949.82       407.67292      1.116792     
       600   3.2520464      2048.3246      2104.8243      282.563       -56.49974       486.49612      796.93654      224.16546      0             -575.06571      514001.49     -514990.52     -93.255847      28016.679      403.05578      1.0364374    
       620   3.3626598      1967.1381      2050.6429      275.28939     -83.504806      477.47531      786.44179      221.69194      0             -569.8466       513997.25     -514996.52      1839.7135      28069          392.67534      1.0217943    
       640   3.4764343      1887.6973      1982.0139      266.07627     -94.31661       482.283        801.77826      220.25584      0             -556.76457      513953.01     -514994.88      3843.68        28122.317      379.55941      0.92750995   
       660   3.5836124      1812.5309      1957.9331      262.84353     -145.40223      497.51495      750.44394      215.81579      0             -555.55917      513940        -514993.62      1185.9693      28186.518      374.96449      0.87751288   
       680   3.6863465      1744.2998      1910.611       256.49075     -166.31118      496.72126      725.45015      211.25747      0             -554.64967      513945.26     -514990.35      101.64818      28245.363      365.92581      0.80028668   
       700   3.7858897      1677.6813      1914.4907      257.01159     -236.80938      490.48946      719.07135      203.68181      0             -569.82207      513908.94     -514989.17      2219.4684      28294.329      366.69532      0.74020795   
       720   3.8926507      1611.8234      1858.8399      249.54072     -247.01647      500.45164      728.05256      192.7811       0             -551.88286      513872.59     -514989.01      3029.4312      28347.804      356.02575      0.74292089   
       740   3.9925291      1549.8302      1789.3619      240.21362     -239.53172      497.41337      737.4342       179.17305      0             -548.10733      513881.35     -514986.8       705.10335      28409.236      342.72249      0.70595596   
       760   4.1017135      1493.1648      1798.6362      241.45865     -305.47135      503.34698      708.87392      171.09387      0             -559.50303      513862.37     -514991.65     -780.69646      28463.035      344.51536      0.6710301    
       780   4.214236       1437.1778      1826.2688      245.1682      -389.09099      511.88348      661.07796      171.25324      0             -556.75704      513814.83     -514991.38      1284.1848      28502.854      349.80814      0.68146774   
       800   4.3259321      1382.8064      1735.1659      232.93806     -352.35955      516.44773      698.54612      174.28384      0             -553.50131      513800.47     -514988.61      1755.7209      28542.979      332.34977      0.66681491   
       820   4.4408443      1332.2488      1689.4476      226.80058     -357.1988       511.23023      687.47741      174.47557      0             -551.21748      513810.7      -514989.86     -153.08746      28586.233      323.61604      0.59544311   
       840   4.5484142      1285.8195      1685.3453      226.24986     -399.52571      508.67343      663.09794      168.35509      0             -558.19719      513806.29     -514987.75     -626.97181      28620.874      322.82756      0.60024306   
       860   4.6596276      1240.0886      1707.4266      229.21419     -467.33801      496.37396      658.59601      165.60129      0             -572.70407      513772.55     -514987.76      816.86481      28645.727      327.05657      0.60968457   
       880   4.7575432      1195.4303      1675.0422      224.86672     -479.61184      498.75517      649.51262      167.09231      0             -556.08894      513744.05     -514982.94      1183.8184      28671.388      320.86602      0.56853823   
       900   4.8665671      1153.3477      1642.6356      220.51629     -489.28786      504.05405      643.94775      176.31708      0             -554.70494      513726.56     -514985.46     -470.42189      28699.426      314.65338      0.5690649    
       920   4.9739668      1114.3019      1610.2654      216.17073     -495.96345      519.06568      629.7688       179.1984       0             -546.65297      513712.25     -514989.59     -1306.4547      28719.415      308.44003      0.58748896   
       940   5.0876115      1076.5986      1614.5216      216.74211     -537.92299      514.26024      623.8964       175.92422      0             -550.71312      513685.94     -514987.23      322.53699      28728.115      309.27889      0.5339532    
       960   5.2019623      1040.9381      1606.1769      215.62188     -565.23878      517.1394       603.37383      173.72769      0             -544.55028      513674.88     -514989.81      759.89378      28737.091      307.66015      0.57842638   
       980   5.3191936      1006.8564      1568.3694      210.54639     -561.51297      517.63571      629.4657       171.91109      0             -543.48857      513651.26     -514988.29     -1223.7057      28748.219      300.42082      0.5586687    
      1000   5.4272435      974.9335       1576.4266      211.62803     -601.49307      509.78968      599.84979      158.57369      0             -554.35222      513676.63     -514991.98     -1352.1206      28749.775      301.96565      0.55808279   
      1020   5.5363837      943.82219      1576.9227      211.69463     -633.10047      508.87579      612.0012       150.36676      0             -568.19834      513657.12     -514993.27     -162.57033      28741.828      302.05635      0.56834184   
      1040   5.6472656      913.48038      1595.1923      214.14725     -681.71196      495.06877      571.28239      158.7618       0             -588.76834      513675.04     -514993.09      487.72106      28733.956      305.569        0.54430692   
      1060   5.7400861      884.507        1551.9625      208.34384     -667.45551      508.18792      592.2968       161.4901       0             -595.65849      513660.06     -514993.83     -2142.7824      28728.215      297.25995      0.59512465   
      1080   5.8402124      857.04638      1543.9003      207.26153     -686.85392      511.84129      575.79058      167.44226      0             -574.25171      513618.97     -514986.65     -1735.2922      28709.599      295.71792      0.58693575   
      1100   5.9329031      831.97708      1480.8191      198.79317     -648.84205      514.97606      607.68424      170.45402      0             -565.16855      513608.32     -514985.11      120.88976      28681.919      283.60849      0.62569807   
      1120   6.037349       808.83282      1521.7197      204.28389     -712.88691      517.46591      560.36477      166.93009      0             -560.70401      513585.16     -514982.1      -319.14986      28657.651      291.44654      0.63197602   
      1140   6.1342739      787.1082       1481.5471      198.89089     -694.43888      524.19634      581.81462      164.5174       0             -550.22648      513568.54     -514983.28     -1879.4604      28633.796      283.7473       0.62742594   
      1160   6.2431388      766.85408      1507.782       202.41281     -740.92789      512.61408      586.64566      155.03134      0             -536.30275      513523.97     -514982.89     -1858.5811      28600.337      288.75474      0.67841867   
      1180   6.3357659      749.0635       1516.0517      203.52298     -766.9882       532.90457      570.87169      142.76263      0             -518.23864      513486.76     -514982.05      920.40528      28560.409      290.31986      0.72556635   
      1200   6.4323262      733.12792      1506.2961      202.21334     -773.16818      523.10745      587.97554      140.39765      0             -517.66496      513475.05     -514982.03      5.2718369      28530.368      288.44269      0.74190099   
      1220   6.5320987      717.78857      1480.2815      198.72099     -762.4929       558.5098       565.19801      150.54338      0             -501.53101      513445.58     -514980.79     -1298.8769      28504.302      283.45544      0.74231088   
      1240   6.6344159      704.37814      1476.1019      198.1599      -771.72375      565.08603      561.8978       165.17405      0             -467.80021      513383.18     -514979.26      91.070464      28474.303      282.63643      0.78378313   
      1260   6.7392097      693.5853       1483.1841      199.11066     -789.59883      577.53817      566.41849      167.461        0             -459.32939      513339.71     -514981.4       1120.6111      28449.018      283.98023      0.81617673   
      1280   6.8358677      684.57888      1475.153       198.03251     -790.57409      576.90334      584.87161      162.78379      0             -450.11227      513314.48     -514979.5       497.2027       28434.408      282.42668      0.84874623   
      1300   6.942481       676.92071      1474.6147      197.96025     -797.69397      585.91525      579.85863      147.91507      0             -422.75395      513288.99     -514977.61     -640.92647      28424.986      282.28972      0.92754848   
      1320   7.0431085      670.78609      1476.2639      198.18165     -805.4778       574.77416      592.83312      144.28244      0             -423.7791       513281.64     -514975.23      100.59617      28413.494      282.60471      0.93027177   
      1340   7.158144       666.30713      1501.8364      201.61464     -835.52929      583.6157       576.51301      151.81878      0             -432.28042      513259.6      -514974.8       1123.1826      28404.535      287.49109      0.96746279   
      1360   7.2709129      663.08712      1532.448       205.72411     -869.36091      582.17654      555.76624      161.78831      0             -451.84621      513260.83     -514978.08      161.34705      28403.493      293.33058      1.0347315    
      1380   7.3817615      661.13173      1490.801       200.13319     -829.66927      583.88012      581.20644      163.47455      0             -443.16886      513262.89     -514977.96     -454.42319      28404.005      285.31397      1.1112039    
      1400   7.4876412      660.11592      1512.7133      203.07481     -852.59736      574.37051      577.14592      146.60815      0             -429.47119      513257.65     -514978.9       242.31516      28402.006      289.51331      1.1142134    
      1420   7.5968695      660.19119      1494.8165      200.67225     -834.62528      582.58325      592.76291      137.05767      0             -438.46548      513272.56     -514981.13      963.15045      28402.086      286.07036      1.1424143    
      1440   7.7044877      661.11613      1522.1602      204.34303     -861.04412      570.86062      585.54082      139.64672      0             -443.72609      513273.33     -514986.7       601.28454      28408.628      291.28525      1.2053801    
      1460   7.803897       663.022        1532.7559      205.76544     -869.73387      577.76097      560.82295      150.33722      0             -457.84112      513291.43     -514992.24     -769.34499      28417.886      293.28378      1.2816133    
      1480   7.9094241      665.59927      1533.3121      205.84011     -867.71281      579.04304      566.89057      163.75829      0             -477.9547       513293.92     -514993.37     -712.9655       28421.264      293.38609      1.2916868    
      1500   8.0102586      668.8844       1526.4081      204.91329     -857.52374      567.91173      590.10961      165.19692      0             -496.2471       513304.84     -514989.34      194.28176      28419.708      292.05099      1.3187639    
      1520   8.1172483      673.01291      1557.9714      209.15051     -884.95849      554.9927       563.73275      162.27221      0             -492.1643       513314.82     -514988.61      119.80792      28419.086      298.08375      1.3607355    
      1540   8.2176213      677.77532      1536.3187      206.24374     -858.54341      554.14622      585.2895       160.64753      0             -477.83608      513307.14     -514987.93     -632.32135      28418.832      293.9235       1.3826283    
      1560   8.3196055      682.9691       1538.5778      206.547       -855.60868      558.35598      588.06177      155.28559      0             -491.83004      513322.74     -514988.22     -726.39774      28414.174      294.35561      1.3848614    
      1580   8.4156435      688.36918      1536.5502      206.27481     -848.181        569.15072      593.63592      161.79513      0             -507.77991      513324.6      -514989.58      452.27479      28405.66       293.95658      1.4089737    
      1600   8.5094305      694.32987      1555.3848      208.80327     -861.05497      572.78765      572.52974      170.15702      0             -500.81142      513316.37     -514992.08     -162.05819      28400.103      297.57385      1.3935294    
      1620   8.6014239      700.57688      1549.0061      207.94695     -848.42918      571.74321      588.00411      177.84968      0             -495.48771      513302.22     -514992.76     -1249.3375      28393.561      296.33249      1.4367756    
      1640   8.7010337      706.83949      1585.4383      212.83781     -878.5988       578.21657      580.00985      176.42185      0             -500.79394      513279.37     -514991.82     -680.18158      28379.529      303.31642      1.4372692    
      1660   8.7952219      713.21931      1586.9822      213.04507     -873.76285      587.27725      595.83958      172.02332      0             -496.29529      513260.59     -514993.2       492.87395      28362.473      303.62292      1.4126825    
      1680   8.8907025      719.08797      1611.175       216.29284     -892.08699      592.26792      594.08009      164.67208      0             -467.37469      513211.53     -514987.27      51.644423      28350.076      308.26884      1.3937755    
      1700   8.9842578      724.01262      1602.2673      215.09703     -878.25469      617.84065      602.51657      165.22134      0             -438.77215      513163.4      -514988.46     -1201.9352      28338.619      306.55537      1.4074369    
      1720   9.0764227      728.37371      1588.9759      213.31273     -860.60224      624.81192      615.32275      175.17185      0             -398.63578      513111.53     -514988.8       427.41319      28321.791      304.02649      1.3628654    
      1740   9.1764891      732.48524      1586.921       213.03685     -854.43571      642.15059      622.31213      181.71587      0             -387.97441      513076.75     -514989.39      1508.7842      28309.583      303.61912      1.3941745    
      1760   9.2665057      735.66081      1648.6345      221.32161     -912.97364      621.63912      597.13697      179.55495      0             -385.25303      513064.23     -514990.28      1013.9668      28308.829      315.47707      1.3304164    
      1780   9.362661       737.59193      1604.2229      215.35955     -866.63093      652.45107      624.27751      174.16019      0             -389.03772      513060.27     -514988.76     -392.1209       28314.604      306.95366      1.3528243    
      1800   9.4536837      738.34745      1639.4892      220.0939      -901.1418       629.69269      613.02749      163.39587      0             -395.85527      513080.35     -514991.75      808.93143      28318.812      313.73288      1.3094981    
      1820   9.5504013      737.67586      1617.7514      217.1757      -880.07553      645.67709      607.81196      166.39811      0             -391.51766      513082.1      -514990.55      1848.7238      28328.668      309.6072       1.2126337    
      1840   9.6442833      735.90491      1636.9408      219.75178     -901.03585      614.53725      611.87464      177.04697      0             -394.9225       513081.3      -514990.87      287.85232      28349.365      313.3045       1.1691088    
      1860   9.7461928      733.09736      1610.1399      216.15388     -877.0425       646.48725      626.63606      175.63881      0             -393.58623      513063.59     -514995.81     -521.89344      28370.568      308.17048      1.1602776    
      1880   9.8360915      729.40969      1606.7853      215.70355     -877.37564      626.81395      627.41078      173.56203      0             -407.14244      513098.4      -514996.42      201.42666      28386.729      307.56239      1.0786629    
      1900   9.9222374      724.8648       1579.0898      211.98556     -854.22501      630.55221      642.91139      171.47111      0             -415.36223      513108.76     -514992.56      1291.0213      28403.254      302.23764      1.1147266    
      1920   10.020709      719.55048      1620.15        217.49771     -900.59957      616.14832      616.72199      165.2074       0             -425.02313      513119.16     -514992.82      420.52012      28426.22       310.13676      1.0499056    
      1940   10.120521      713.4552       1588.0956      213.19455     -874.64042      633.13678      624.15857      161.80509      0             -413.30755      513112.91     -514993.34     -245.63195      28450.067      303.98005      1.0774577    
      1960   10.226691      706.62575      1624.6413      218.10064     -918.01558      616.14364      610.90769      158.1494       0             -422.936        513116.49     -514996.77      662.13167      28470.997      311.01793      1.0028333    
      1980   10.327979      698.65513      1620.2724      217.51414     -921.61731      634.11845      609.3216       158.52428      0             -423.3912       513097.49     -514997.68      1044.2472      28494.483      310.19633      0.96567797   
      2000   10.431748      689.90628      1605.4936      215.53014     -915.58731      631.29365      582.89875      171.94899      0             -414.13637      513109.62     -514997.21      24.973016      28522.594      307.37664      0.93428702   
Loop time of 10.4318 on 4 procs for 2000 steps with 3000 atoms

Performance: 8.282 ns/day, 2.898 hours/ns, 191.722 timesteps/s, 575.166 katom-step/s
90.8% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.8645     | 3.9509     | 4.0468     |   3.9 | 37.87
Bond    | 0.26047    | 0.27426    | 0.29381    |   2.3 |  2.63
Kspace  | 2.5237     | 2.9324     | 3.3926     |  22.0 | 28.11
Neigh   | 0.23298    | 0.32343    | 0.40199    |  13.7 |  3.10
Comm    | 0.26482    | 0.71653    | 1.1715     |  45.7 |  6.87
Output  | 0.0034178  | 0.003915   | 0.0048084  |   0.9 |  0.04
Modify  | 2.196      | 2.2037     | 2.21       |   0.3 | 21.12
Other   |            | 0.02668    |            |       |  0.26

Nlocal:            750 ave         771 max         718 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Nghost:        5802.75 ave        5906 max        5738 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Neighs:         165406 ave      168966 max      158643 min
Histogram: 1 0 0 0 0 0 0 1 0 2

Total # of neighbors = 661626
Ave neighs/atom = 220.542
Ave special neighs/atom = 10.5
Neighbor list builds = 64
Dangerous builds = 0
Total wall time: 0:00:10
